methyl 4-(12-methyl-10-oxo-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate

• ChemBase ID: 205404
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C24H23NO5/c1-14-21-16(11-20-18-5-3-4-6-19(18)24(27)30-22(14)20)12-25(13-29-21)17-9-7-15(8-10-17)23(26)28-2/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: AOAAGPUEEMLBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(12-methyl-10-oxo-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(12-methyl-10-oxo-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-3-yl)benzoate

Database IDs

• PubChem SID: 164261314
• PubChem CID: 1772989

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.034036
• LogD (pH = 7.4): 5.034036
• Log P: 5.034036
• Molar Refractivity: 112.9989 cm^3
• Polarizability: 42.885788 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds